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Sr2(AcPt)5

Alexandria ALEX

Alex-ID: agm005646782 · Space group: C2/m (#12)

Basic Information

Formula
Sr2(AcPt)5
Alex-ID
agm005646782
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.19
ų
Cell a
4.2695
Å
Cell b
7.6073
Å
Cell c
12.9985
Å
α angle
102.85
°
β angle
90.00
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(AcPt)5
Sr
2.00 · 16.7%
Ac
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.9396
eV/atom
Corrected total energy
-65.6370
eV
Raw total energy
-65.6370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Ac6Pt5 Sr4Pt AcPt

Computed at

2023-06-19 07:41:44.796631

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646782).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005646782
data_agm005646782
_cell_length_a     4.26948
_cell_length_b     7.60727
_cell_length_c     12.99854
_cell_angle_alpha  102.85089
_cell_angle_beta   90.00000
_cell_angle_gamma  106.29711
_cell_volume       394.18725
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.04182 0.08363 0.78273 1.00000
  Sr2 Sr 0.95818 0.91637 0.21727 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.65204 0.30409 0.04663 1.00000
  Ac3 Ac 0.73924 0.47847 0.35692 1.00000
  Ac4 Ac 0.26076 0.52153 0.64308 1.00000
  Ac5 Ac 0.34796 0.69591 0.95337 1.00000
  Pt1 Pt 0.11818 0.23637 0.42797 1.00000
  Pt2 Pt 0.71149 0.42299 0.82200 1.00000
  Pt3 Pt 0.28851 0.57701 0.17800 1.00000
  Pt4 Pt 0.88182 0.76363 0.57203 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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